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Ethyl-3-phenylpropionat
Ethyl 3-phenylpropanoate · ETHYL DIHYDROCINNAMATE · FEMA 2455 · ETHYL HYDROCINNAMATE · 3-Ethyl phenylpropionate · 3- benzenepropanoate · ethylphenylpropionate · ethylphenyl propanoate
Identifikatoren & physikalische Daten
| CAS No. | 2021-28-5 |
|---|---|
| Summenformel | C11H14O2 |
| Durchschnittliche Molmasse | 178,23 g/mol |
| Monoisotopische Masse | 178,09937969 g/mol |
| SMILES | CCOC(=O)CCc1ccccc1 |
| InChIKey | JAGZUIGGHGTFHO-UHFFFAOYSA-N |
| PubChem CID | 16237 |
| ChEMBL | CHEMBL2252095 |
| ChEBI | CHEBI:173833 |
| EC No. | 217-966-6 |
| DTXSID | DTXSID9047095 |
| Lokaler Name | Ethyl-3-phenylpropionat |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 148 |
| SpringerMaterials Properties | Chemical shift |
| Duftstoffe | Fragrance Ingredient (Ethyl 3-phenylpropionate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 2.73 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.009-1.0171.01 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | less than 1 mg/mL at 77 °F (NTP, 1992)0.22 mg/mL at 25 °Cinsoluble in watersoluble in oilsmiscible (in ethanol)Chloroform (Soluble), DMSO (Slightly), Methanol<0.1 g/100 mL at 25 ºC |
| Siedepunkt | 477 °F at 760 mmHg (NTP, 1992)247.00 to 249.00 °C. @ 760.00 mm Hg247-249 °C247-248 °C(lit.) |
| Brechungsindex | 1.492-1.497n20/D 1.494(lit.) |
| Physical Description | Ethyl phenylpropionate is a clear colorless liquid. (NTP, 1992)Colourless, somewhat oily liquid, sweet, fruity, honey-like odour |
| Schmelzpunkt | 122-124 °C |
| FEMA | 2455 | ETHYL 3-PHENYLPROPIONATE |
| Flammpunkt | 226 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| Wichte | 1.013 |
| Geruch | at 100.00 %. hyacinth rose honey fruity rum |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 644 |
| BRN | 1910432 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 |
| InChIKey | JAGZUIGGHGTFHO-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.79 |
| CAS Datenbank | 2021-28-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenepropanoic acid, ethyl ester(2021-28-5) |
| EPA chemische Informationen | Ethyl 3-phenylpropionate (2021-28-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 98.6% (146 of 148) of all reports.Not ClassifiedAggregated GHS information provided per 148 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenepropanoic acid, ethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzenepropanoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Brandgefahren | The flash point of this chemical has not been determined. but it is probably combustible. (NTP, 1992) |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Profile | ETHYL PHENYLPROPIONATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Not Classified |
| Brandbekämpfung | Fires involving this material can be controlled with a dry chemical, carbon dioxide, foam or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in rum, passion fruit, plum brandy, caja fruit (Spondias lutea L.) and checkur (Alpinia sessilis).
Verwenden
Ethyl 3-phenylpropionate is used as an active pharmaceutical ingredient intermediate. It is also used in the synthesis of pyrimidine based inhibitors of cyclin-dependant kinases.
Herstellung & Synthese
synthetische
By hydrogenation of the corresponding ethyl cinnamate in the presence of nickel in alcohol solution.